GENERAL INFO

Title: 000128123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.71104163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5831 2.4979 -0.3945 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0784 -116.3781 -121.8838 -8.8597 1.5992 0.9646

JOB |

Energies

Energy Value Units
SCF Done: -1242.71099727 Eh
Zero-point correction 0.298021 Eh
Thermal correction to Energy 0.317003 Eh
Thermal correction to Enthalpy 0.317947 Eh
Thermal correction to Gibbs Free Energy 0.249402 Eh
Sum of electronic and zero-point Energies -1242.412976 Eh
Sum of electronic and thermal Energies -1242.393995 Eh
Sum of electronic and thermal Enthalpies -1242.393050 Eh
Sum of electronic and thermal Free Energies -1242.461595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3253 -2.7336 0.4319 3.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0258 -115.4847 -121.9961 7.5983 -1.9933 0.8459

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